NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.4359 8.3349 115.4128 57.7414 64.4931 173.8687 3 T 3.7801 7.6547 119.9196 62.5990 68.6794 173.7095 4 K 4.1875 9.5504 128.7009 58.1725 33.5750 176.4799 5 K 4.6150 7.3409 117.9303 54.1611 34.8170 175.1741 6 K 4.5279 8.3399 123.7336 53.9602 33.8225 174.3664 7 P 4.5008 0.0000 0.0000 62.2279 32.0341 176.3011 8 L 4.4152 8.1122 120.5533 54.5059 42.7039 177.7166 9 T 4.2797 8.4538 112.4840 61.0859 71.1566 175.7030 10 Q 3.9537 8.4805 121.3790 59.3623 29.0496 177.6856 11 E 3.9760 8.1650 119.8332 59.4693 29.7266 178.6934 12 Q 4.0820 7.9878 117.6112 58.7583 28.7007 178.6919 13 L 4.0649 7.8257 120.0800 57.6500 41.6376 179.3377 14 E 3.9836 8.1619 118.3700 59.5375 29.3256 178.9253 15 D 4.9455 8.5335 120.0246 56.9218 40.8998 178.8821 16 A 4.0612 8.1345 121.0321 55.2020 18.2668 179.9795 17 R 3.8510 8.1011 116.5762 59.4717 30.1694 179.4417 18 R 3.9236 8.4786 118.3131 59.0271 30.0475 178.7070 19 L 3.4939 8.2425 120.4881 58.0305 42.0215 178.8438 20 K 3.2013 8.4523 119.4272 59.4102 32.0524 178.4550 21 A 3.9899 8.2303 121.2099 55.2614 18.1049 179.7203 22 I 3.6592 7.6052 118.3968 64.3565 37.0821 178.0638 23 Y 3.9653 7.5525 120.4744 60.7600 38.3978 177.8240 24 E 3.6844 8.1863 118.5414 59.3285 29.6216 179.0762 25 K 4.0769 7.8432 118.5241 58.1049 32.6089 177.9425 26 K 4.4750 7.4987 116.3430 55.4408 33.1059 177.8609 27 K 3.7725 7.6898 120.8691 59.9484 32.2824 178.9154 28 N 4.2454 7.8655 117.2097 56.1545 38.4841 177.1027 29 E 3.9695 8.1287 116.3444 58.7172 29.6837 177.4510 30 L 4.3388 7.8093 117.0356 53.5539 42.5519 176.1515 31 G 3.9453 7.5295 106.6931 46.6381 0.0000 173.6492 32 L 4.8262 8.0178 117.5804 52.9273 44.2768 177.2519 33 S 5.6149 9.5372 118.3192 54.8795 67.5642 175.1190 34 Q 3.8838 8.8335 121.2096 59.2653 28.2853 179.2476 35 E 3.9073 8.0863 119.9709 59.2157 29.7865 178.8566 36 S 4.1490 8.3898 114.8386 61.2491 63.0017 176.5063 37 V 3.5544 8.2225 121.1710 65.6356 31.3275 177.5226 38 A 4.0444 8.0396 119.4641 55.3183 18.3279 178.6841 39 D 4.5632 7.9082 116.0228 57.6148 40.9818 180.7697 40 K 4.1493 7.8978 115.5576 56.3257 33.0351 177.8418 *42 G 3.6007 8.0547 105.0318 45.3258 0.0000 173.0993 *44 G 3.6984 7.4323 106.9293 44.7983 0.0000 173.2204 45 Q 3.9105 8.3780 120.0091 58.7932 28.7927 178.7626 46 S 4.2014 8.0400 115.3398 60.9543 63.2817 176.1576 47 G 3.6676 7.6927 108.9893 47.9334 0.0000 175.7423 48 V 3.2433 7.4878 120.8310 64.9993 31.5844 178.0102 49 G 3.4646 7.7970 105.2258 47.7976 0.0000 175.3066 50 A 4.0169 8.1473 123.6244 54.9135 18.0012 179.8143 51 L 4.1505 7.6094 117.0952 58.0663 41.5031 179.7983 52 F 4.4035 8.5842 117.2323 60.0763 38.9197 176.6277 53 N 4.7946 8.6864 114.1848 53.0381 38.7877 175.7969 54 G 3.9530 7.7021 108.4420 45.9686 0.0000 174.6942 55 I 4.1160 7.7802 121.8813 62.1504 37.9165 176.3120 56 N 4.9880 7.7639 115.4980 50.8100 41.1823 174.2549 57 A 4.2270 8.4305 125.3039 51.7125 19.2482 177.4032 58 L 4.2350 8.3984 120.8697 54.7720 42.5330 176.7030 59 N 5.1280 8.3708 118.0152 50.4271 41.5418 175.3729 60 A 4.0170 8.4928 121.7408 55.5359 18.3488 179.1736 61 Y 3.9378 8.0101 117.2651 61.1364 39.0618 177.8455 62 N 4.3156 9.3442 117.3890 56.0381 38.4962 177.4372 63 A 4.2158 8.2501 122.3417 55.1525 18.5069 179.4509 64 A 3.9372 8.1961 119.4454 55.2476 18.3215 179.9170 65 L 3.8110 7.8495 117.4472 57.8827 41.6046 179.6892 66 L 3.9778 8.1747 118.7929 57.7361 41.5584 179.4778 67 A 4.2088 8.4525 120.8519 55.2259 18.1116 179.8682 68 K 3.9639 8.3100 117.1181 59.6676 31.8782 179.7041 69 I 3.7720 7.8560 119.3470 63.9434 37.1503 177.5897 70 L 4.3321 8.1244 116.8620 53.4576 42.9132 176.5179 71 K 3.8195 7.5746 117.7688 57.3743 29.8255 173.3407 72 V 4.5768 7.7897 110.0934 59.8656 36.6749 175.4987 73 S 4.6510 8.5919 115.0472 56.9233 64.5281 175.3504 74 V 2.8549 8.4393 122.3434 66.0242 31.0612 177.7576 75 E 4.0965 7.8319 114.5088 57.9523 29.3626 177.2744 76 E 4.2258 8.0266 119.2360 57.7816 30.1498 177.2488 77 F 4.8444 7.5544 112.3534 56.9295 40.2130 174.2285 78 S 4.8050 7.5286 114.9977 54.0109 63.0453 172.1093 79 P 4.2774 0.0000 0.0000 64.7484 31.1500 178.2088 80 S 4.2268 7.9249 113.0361 61.1854 63.3033 176.4460 81 I 3.7429 7.8073 123.2617 63.9916 36.7985 178.2228 82 A 3.9423 8.0386 121.7283 54.9848 18.0975 179.6622 83 R 3.8725 7.9977 117.3637 59.5564 29.9476 178.3178 84 E 3.9542 7.9845 118.0271 59.3103 29.6767 178.5898 85 I 3.8766 7.6782 118.9252 64.5872 37.4791 177.4618 86 Y 4.2716 8.2391 120.3720 60.5144 38.4722 179.0675 87 E 4.8908 8.2843 120.3888 56.1216 29.6524 178.2895 *89 Y 4.4936 7.9657 121.9865 57.5811 40.8182 176.7096 90 E 3.5579 7.7950 119.0780 58.8626 29.5783 178.6568 91 A 4.0592 7.1288 119.8622 53.7347 18.8679 178.5699 92 V 3.7792 7.3015 115.3417 65.5740 32.0382 177.2880 93 H 4.2499 7.6142 115.7513 59.0918 27.7709 175.7375 94 H 4.2725 8.1506 116.8529 57.0279 29.0294 175.0269 95 H 3.9798 8.5340 116.5088 56.9291 26.1007 174.9892 96 H 4.1726 7.3605 115.0931 56.9749 30.2747 173.5611 97 H 4.7914 7.5824 120.6993 54.8482 32.7801 173.2343 98 H 4.2027 8.8846 119.2300 56.4614 30.2239 174.3241 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 2 S 8.33 4.44 0.00 3.99 4.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 T 7.65 3.78 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 4 K 9.55 4.19 0.00 1.69 1.84 0.00 1.60 0.00 0.00 1.70 0.00 0.00 3.05 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.42 1.52 7.81 5 K 7.34 4.61 0.00 1.93 1.66 0.00 1.73 0.00 0.00 1.63 0.00 0.00 2.91 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.35 1.32 7.81 6 K 8.34 4.53 0.00 1.70 1.69 0.00 1.78 0.00 0.00 1.71 0.00 0.00 2.94 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.35 1.44 7.81 7 P 0.00 4.50 0.00 2.09 1.97 0.00 3.73 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.11 0.00 8 L 8.11 4.42 0.00 1.65 1.61 0.97 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 9 T 8.45 4.28 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 10 Q 8.48 3.95 0.00 2.19 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.93 0.00 0.00 0.00 0.00 0.00 2.44 2.49 0.00 11 E 8.17 3.98 0.00 2.09 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.42 0.00 12 Q 7.99 4.08 0.00 2.41 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.59 0.00 0.00 0.00 0.00 0.00 2.41 2.42 0.00 13 L 7.83 4.06 0.00 1.94 1.73 0.93 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 14 E 8.16 3.98 0.00 2.21 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.60 0.00 15 D 8.53 4.95 0.00 2.96 2.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 A 8.13 4.06 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 R 8.10 3.85 0.00 2.02 1.99 0.00 3.15 0.00 0.00 3.18 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.90 0.00 18 R 8.48 3.92 0.00 2.04 2.09 0.00 3.18 0.00 0.00 3.12 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.68 0.00 19 L 8.24 3.49 0.00 1.43 1.73 0.08 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 20 K 8.45 3.20 0.00 1.97 1.83 0.00 1.73 0.00 0.00 1.66 0.00 0.00 3.03 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.39 1.35 7.81 21 A 8.23 3.99 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 I 7.61 3.66 1.88 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.33 0.89 0.00 0.00 23 Y 7.55 3.97 0.00 2.49 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 E 8.19 3.68 0.00 2.02 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.47 0.00 25 K 7.84 4.08 0.00 1.78 1.95 0.00 1.71 0.00 0.00 1.67 0.00 0.00 3.01 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.40 1.43 7.81 26 K 7.50 4.47 0.00 1.68 1.72 0.00 1.71 0.00 0.00 1.77 0.00 0.00 2.97 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.30 1.45 7.81 27 K 7.69 3.77 0.00 1.82 1.16 0.00 0.61 0.00 0.00 1.44 0.00 0.00 2.87 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.12 1.27 7.81 28 N 7.87 4.25 0.00 2.76 2.85 0.00 0.00 6.89 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 E 8.13 3.97 0.00 2.05 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.32 0.00 30 L 7.81 4.34 0.00 1.72 1.75 0.97 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 31 G 7.53 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 8.02 4.83 0.00 1.73 1.86 1.05 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 33 S 9.54 5.61 0.00 3.93 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 Q 8.83 3.88 0.00 2.05 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.95 0.00 0.00 0.00 0.00 0.00 2.08 2.35 0.00 35 E 8.09 3.91 0.00 2.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.30 0.00 36 S 8.39 4.15 0.00 4.09 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 V 8.22 3.55 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 1.10 0.00 0.00 38 A 8.04 4.04 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 D 7.91 4.56 0.00 2.85 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 K 7.90 4.15 0.00 1.84 1.84 0.00 1.76 0.00 0.00 1.72 0.00 0.00 3.09 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.49 1.69 7.81 *42 G 8.05 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *44 G 7.43 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 Q 8.38 3.91 0.00 2.04 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.86 0.00 0.00 0.00 0.00 0.00 2.33 2.32 0.00 46 S 8.04 4.20 0.00 4.04 4.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 G 7.69 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 V 7.49 3.24 1.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 0.74 0.00 0.00 49 G 7.80 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 A 8.15 4.02 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 L 7.61 4.15 0.00 1.73 1.75 0.87 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 52 F 8.58 4.40 0.00 2.78 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 N 8.69 4.79 0.00 2.76 2.88 0.00 0.00 7.22 7.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 G 7.70 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 I 7.78 4.12 1.98 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.89 0.90 0.00 0.00 56 N 7.76 4.99 0.00 2.65 2.69 0.00 0.00 6.86 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 A 8.43 4.23 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 L 8.40 4.24 0.00 1.75 1.73 1.17 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 59 N 8.37 5.13 0.00 3.00 2.95 0.00 0.00 5.95 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 A 8.49 4.02 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 Y 8.01 3.94 0.00 3.10 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 N 9.34 4.32 0.00 2.90 2.90 0.00 0.00 7.02 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 A 8.25 4.22 1.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 A 8.20 3.94 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 L 7.85 3.81 0.00 1.74 1.63 0.81 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 66 L 8.17 3.98 0.00 1.79 1.59 0.97 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 67 A 8.45 4.21 1.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 K 8.31 3.96 0.00 1.91 1.87 0.00 1.63 0.00 0.00 1.63 0.00 0.00 2.91 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.45 1.59 7.81 69 I 7.86 3.77 2.01 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.36 0.98 0.00 0.00 70 L 8.12 4.33 0.00 1.73 1.71 0.80 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 71 K 7.57 3.82 0.00 1.86 1.84 0.00 1.67 0.00 0.00 1.86 0.00 0.00 3.12 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.40 1.54 7.81 72 V 7.79 4.58 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 1.12 0.00 0.00 73 S 8.59 4.65 0.00 4.07 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 V 8.44 2.85 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 0.85 0.00 0.00 75 E 7.83 4.10 0.00 2.03 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.22 0.00 76 E 8.03 4.23 0.00 2.20 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.24 0.00 77 F 7.55 4.84 0.00 3.42 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 S 7.53 4.81 0.00 3.90 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 P 0.00 4.28 0.00 2.17 2.05 0.00 3.62 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.10 0.00 80 S 7.92 4.23 0.00 4.05 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 I 7.81 3.74 1.81 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.57 0.91 0.00 0.00 82 A 8.04 3.94 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 R 8.00 3.87 0.00 1.93 2.13 0.00 3.13 0.00 0.00 3.11 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.69 0.00 84 E 7.98 3.95 0.00 2.04 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.38 0.00 85 I 7.68 3.88 2.05 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.81 0.92 0.00 0.00 86 Y 8.24 4.27 0.00 3.13 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 E 8.28 4.89 0.00 2.08 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.44 0.00 *89 Y 7.97 4.49 0.00 2.84 2.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 E 7.80 3.56 0.00 2.02 1.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 1.84 0.00 91 A 7.13 4.06 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 V 7.30 3.78 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 0.93 0.00 0.00 93 H 7.61 4.25 0.00 3.11 3.22 0.00 5.76 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 H 8.15 4.27 0.00 3.20 2.99 0.00 5.96 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 H 8.53 3.98 0.00 3.34 3.44 0.00 5.71 0.00 0.00 0.00 0.00 7.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 H 7.36 4.17 0.00 3.04 3.16 0.00 5.98 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 H 7.58 4.79 0.00 3.12 3.18 0.00 5.83 0.00 0.00 0.00 0.00 6.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 H 8.88 4.20 0.00 3.21 3.26 0.00 5.76 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.